N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C20H13N5O6S2 — CID 41226958

IUPACN-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C20H13N5O6S2/c26-17(23-20-22-13-3-2-12(25(28)29)7-16(13)33-20)6-11-8-32-19(21-11)24-18(27)10-1-4-14-15(5-10)31-9-30-14/h1-5,7-8H,6,9H2,(H,21,24,27)(H,22,23,26)
InChIKeyZZRXVWNLFDJAMS-UHFFFAOYSA-N
MW483.49 g/mol
LogP3.82
Rot. Bonds6

About N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 41226958) has the molecular formula C20H13N5O6S2 and a molecular weight of 483.49 g/mol. Its IUPAC name is N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID41226958
Molecular FormulaC20H13N5O6S2
Molecular Weight483.49 g/mol
Exact Mass483.03
IUPAC NameN-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C20H13N5O6S2/c26-17(23-20-22-13-3-2-12(25(28)29)7-16(13)33-20)6-11-8-32-19(21-11)24-18(27)10-1-4-14-15(5-10)31-9-30-14/h1-5,7-8H,6,9H2,(H,21,24,27)(H,22,23,26)
InChIKeyZZRXVWNLFDJAMS-UHFFFAOYSA-N
XLogP3.82
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41211935
2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41211519
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 18568131
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 18568111
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16820221
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16820219
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 41226958) is N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZZRXVWNLFDJAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O6S2/c26-17(23-20-22-13-3-2-12(25(28)29)7-16(13)33-20)6-11-8-32-19(21-11)24-18(27)10-1-4-14-15(5-10)31-9-30-14/h1-5,7-8H,6,9H2,(H,21,24,27)(H,22,23,26).
What are the key properties of N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 483.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 41226958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).