(2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H18N4O4S3 — CID 100589999

IUPAC(2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1
InChIInChI=1S/C19H18N4O4S3/c1-2-28-19-22-21-18(29-19)20-17(24)16-12-23(14-10-6-7-11-15(14)27-16)30(25,26)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,20,21,24)/t16-/m0/s1
InChIKeyKKVKOYJMYVCQTH-INIZCTEOSA-N
MW462.58 g/mol
LogP3.25
Rot. Bonds6

About (2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100589999) has the molecular formula C19H18N4O4S3 and a molecular weight of 462.58 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100589999
Molecular FormulaC19H18N4O4S3
Molecular Weight462.58 g/mol
Exact Mass462.05
IUPAC Name(2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1
InChIInChI=1S/C19H18N4O4S3/c1-2-28-19-22-21-18(29-19)20-17(24)16-12-23(14-10-6-7-11-15(14)27-16)30(25,26)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,20,21,24)/t16-/m0/s1
InChIKeyKKVKOYJMYVCQTH-INIZCTEOSA-N
XLogP3.25
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100692888
(2S)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533647
(2R)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533657
(2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100502406
methyl 2-[[5-[[(2R)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100764679
4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159994
4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133228127
(2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125052132
4-(4-chlorophenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133201844
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133265139
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125052581
4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133228133

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100589999) is (2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KKVKOYJMYVCQTH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N4O4S3/c1-2-28-19-22-21-18(29-19)20-17(24)16-12-23(14-10-6-7-11-15(14)27-16)30(25,26)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,20,21,24)/t16-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100589999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).