2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide

C21H19N5O5S2 — CID 50802454

IUPAC2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
SMILESCCNc1nc(C(N)=O)c(NC(=O)c2ccc(CN3C(=O)c4ccccc4S3(=O)=O)cc2)s1
InChIInChI=1S/C21H19N5O5S2/c1-2-23-21-24-16(17(22)27)19(32-21)25-18(28)13-9-7-12(8-10-13)11-26-20(29)14-5-3-4-6-15(14)33(26,30)31/h3-10H,2,11H2,1H3,(H2,22,27)(H,23,24)(H,25,28)
InChIKeyMMICTICPWIVYGL-UHFFFAOYSA-N
MW485.55 g/mol
LogP2.27
Rot. Bonds7

About 2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide

2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 50802454) has the molecular formula C21H19N5O5S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
PubChem CID50802454
Molecular FormulaC21H19N5O5S2
Molecular Weight485.55 g/mol
Exact Mass485.08
IUPAC Name2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
SMILESCCNc1nc(C(N)=O)c(NC(=O)c2ccc(CN3C(=O)c4ccccc4S3(=O)=O)cc2)s1
InChIInChI=1S/C21H19N5O5S2/c1-2-23-21-24-16(17(22)27)19(32-21)25-18(28)13-9-7-12(8-10-13)11-26-20(29)14-5-3-4-6-15(14)33(26,30)31/h3-10H,2,11H2,1H3,(H2,22,27)(H,23,24)(H,25,28)
InChIKeyMMICTICPWIVYGL-UHFFFAOYSA-N
XLogP2.27
TPSA151.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate
CID 118707410
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404
5-[[4-[(5-methyltetrazol-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
CID 118067709
5-[[4-[(5-methyltetrazol-2-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
CID 118067712
5-[(4-chlorobenzoyl)amino]-2-ethyl-1,3-thiazole-4-carboxamide
CID 166419760
N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide
CID 122186720
2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 118061973
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 1399911
5-[(4-acetamidobenzoyl)amino]-2-(4-chloroanilino)-1,3-thiazole-4-carboxamide
CID 46234659
2-ethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 53276863
5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride
CID 87521619
4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-phenylbenzamide
CID 7778561

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide (CID 50802454) is 2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide is CCNc1nc(C(N)=O)c(NC(=O)c2ccc(CN3C(=O)c4ccccc4S3(=O)=O)cc2)s1.
What is the InChIKey of 2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is MMICTICPWIVYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S2/c1-2-23-21-24-16(17(22)27)19(32-21)25-18(28)13-9-7-12(8-10-13)11-26-20(29)14-5-3-4-6-15(14)33(26,30)31/h3-10H,2,11H2,1H3,(H2,22,27)(H,23,24)(H,25,28).
What are the key properties of 2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?
2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 485.55 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-5-[[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 50802454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).