(2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide

C12H14N4O2S2 — CID 32554657

IUPAC(2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide
SMILESCSc1nc2ccc(NC(=O)[C@H](C)NC(N)=O)cc2s1
InChIInChI=1S/C12H14N4O2S2/c1-6(14-11(13)18)10(17)15-7-3-4-8-9(5-7)20-12(16-8)19-2/h3-6H,1-2H3,(H,15,17)(H3,13,14,18)/t6-/m0/s1
InChIKeyRNANNGLSOHXSFK-LURJTMIESA-N
MW310.40 g/mol
LogP2.01
Rot. Bonds4

About (2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide

(2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 32554657) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide
PubChem CID32554657
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC Name(2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide
SMILESCSc1nc2ccc(NC(=O)[C@H](C)NC(N)=O)cc2s1
InChIInChI=1S/C12H14N4O2S2/c1-6(14-11(13)18)10(17)15-7-3-4-8-9(5-7)20-12(16-8)19-2/h3-6H,1-2H3,(H,15,17)(H3,13,14,18)/t6-/m0/s1
InChIKeyRNANNGLSOHXSFK-LURJTMIESA-N
XLogP2.01
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]benzamide
CID 24636449
5-amino-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pentanamide
CID 104683865
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)hexanamide
CID 60853488
3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide
CID 65264454
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-propan-2-yloxyacetamide
CID 47411212
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
1-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclopentane-1-carboxamide
CID 60866672
1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 2381206
1-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 43702585
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
4-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiadiazole-5-carboxamide
CID 43952417

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide (CID 32554657) is (2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide is CSc1nc2ccc(NC(=O)[C@H](C)NC(N)=O)cc2s1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is RNANNGLSOHXSFK-LURJTMIESA-N. The full InChI is InChI=1S/C12H14N4O2S2/c1-6(14-11(13)18)10(17)15-7-3-4-8-9(5-7)20-12(16-8)19-2/h3-6H,1-2H3,(H,15,17)(H3,13,14,18)/t6-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide?
(2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 310.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 32554657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).