2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C17H17N5O7S2 — CID 5078556

IUPAC2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2cc(C)on2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H17N5O7S2/c1-3-21-12-5-4-11(22(25)26)7-13(12)30-17(21)19-16(24)9-31(27,28)8-15(23)18-14-6-10(2)29-20-14/h4-7H,3,8-9H2,1-2H3,(H,18,20,23)/b19-17-
InChIKeyNLZMKBPAPNZMKE-ZPHPHTNESA-N
MW467.49 g/mol
LogP1.41
Rot. Bonds7

About 2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 5078556) has the molecular formula C17H17N5O7S2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID5078556
Molecular FormulaC17H17N5O7S2
Molecular Weight467.49 g/mol
Exact Mass467.06
IUPAC Name2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2cc(C)on2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H17N5O7S2/c1-3-21-12-5-4-11(22(25)26)7-13(12)30-17(21)19-16(24)9-31(27,28)8-15(23)18-14-6-10(2)29-20-14/h4-7H,3,8-9H2,1-2H3,(H,18,20,23)/b19-17-
InChIKeyNLZMKBPAPNZMKE-ZPHPHTNESA-N
XLogP1.41
TPSA166.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 51.41
H-Bond Donors ≤ 51
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-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3268659
methyl 2-[6-chloro-2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4623217
ethyl 2-[[2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4245561
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 5203687
2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3268216
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 4161192
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750
ethyl 2-[6-nitro-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4093411
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4192619
diethyl 5-[[2-[2-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4219638
diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3675852

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 5078556) is 2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2cc(C)on2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is NLZMKBPAPNZMKE-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H17N5O7S2/c1-3-21-12-5-4-11(22(25)26)7-13(12)30-17(21)19-16(24)9-31(27,28)8-15(23)18-14-6-10(2)29-20-14/h4-7H,3,8-9H2,1-2H3,(H,18,20,23)/b19-17-.
What are the key properties of 2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 467.49 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 5078556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).