6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine

C26H34N4O4S3 — CID 176960062

IUPAC6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine
SMILESC=N/C(=C\SCOc1cc(OC)c2c(NSc3cc(CC)ccc3OC)noc2c1)CNSC(C)(C)C
InChIInChI=1S/C26H34N4O4S3/c1-8-17-9-10-20(31-6)23(11-17)36-30-25-24-21(32-7)12-19(13-22(24)34-29-25)33-16-35-15-18(27-5)14-28-37-26(2,3)4/h9-13,15,28H,5,8,14,16H2,1-4,6-7H3,(H,29,30)/b18-15-
InChIKeyIEPDFYQXHSYLBK-SDXDJHTJSA-N
MW562.78 g/mol
LogP7.17
Rot. Bonds14

About 6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine

6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine (PubChem CID 176960062) has the molecular formula C26H34N4O4S3 and a molecular weight of 562.78 g/mol. Its IUPAC name is 6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine
PubChem CID176960062
Molecular FormulaC26H34N4O4S3
Molecular Weight562.78 g/mol
Exact Mass562.17
IUPAC Name6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine
SMILESC=N/C(=C\SCOc1cc(OC)c2c(NSc3cc(CC)ccc3OC)noc2c1)CNSC(C)(C)C
InChIInChI=1S/C26H34N4O4S3/c1-8-17-9-10-20(31-6)23(11-17)36-30-25-24-21(32-7)12-19(13-22(24)34-29-25)33-16-35-15-18(27-5)14-28-37-26(2,3)4/h9-13,15,28H,5,8,14,16H2,1-4,6-7H3,(H,29,30)/b18-15-
InChIKeyIEPDFYQXHSYLBK-SDXDJHTJSA-N
XLogP7.17
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane
CID 176960277
6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal
CID 169217407
N-[[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfanylamino]-4-methoxy-1,2-benzoxazol-6-yl]oxy]-1,3-thiazol-5-yl]methyl]but-2-ynamide
CID 176960100
N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine
CID 176960266
7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
CID 153376407
N-[[2-[[3-[[2-(2-acetamidoethoxy)-5-ethylphenyl]sulfanylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-1,5-dihydropyrazol-4-yl]methyl]-2-fluoroprop-2-enamide
CID 176960166
N-[[6-[[9-[(5-ethyl-2-methoxyphenyl)sulfanylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]oxy]-3-pyridinyl]methyl]but-2-ynamide
CID 176960019
N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine
CID 169217572
N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine
CID 146288921
4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene
CID 143483405
N-(5-ethyl-2-methoxyphenyl)sulfanyl-5-phenyl-1,3,4-oxadiazol-2-amine
CID 153381122
N-(6-ethoxy-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide
CID 146288847

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine?
The IUPAC name of 6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine (CID 176960062) is 6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine is C=N/C(=C\SCOc1cc(OC)c2c(NSc3cc(CC)ccc3OC)noc2c1)CNSC(C)(C)C.
What is the InChIKey of 6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine?
The InChIKey is IEPDFYQXHSYLBK-SDXDJHTJSA-N. The full InChI is InChI=1S/C26H34N4O4S3/c1-8-17-9-10-20(31-6)23(11-17)36-30-25-24-21(32-7)12-19(13-22(24)34-29-25)33-16-35-15-18(27-5)14-28-37-26(2,3)4/h9-13,15,28H,5,8,14,16H2,1-4,6-7H3,(H,29,30)/b18-15-.
What are the key properties of 6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine?
6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine has a molecular weight of 562.78 g/mol, XLogP of 7.17, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine is sourced from PubChem (CID 176960062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).