N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide

C15H13N3O4S2 — CID 4085217

IUPACN-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cccs2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H13N3O4S2/c1-22-7-6-17-11-5-4-10(18(20)21)9-13(11)24-15(17)16-14(19)12-3-2-8-23-12/h2-5,8-9H,6-7H2,1H3/b16-15-
InChIKeyDPELWRBRLLGNMB-NXVVXOECSA-N
MW363.42 g/mol
LogP3.06
Rot. Bonds5

About N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide

N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide (PubChem CID 4085217) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
PubChem CID4085217
Molecular FormulaC15H13N3O4S2
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC NameN-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cccs2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H13N3O4S2/c1-22-7-6-17-11-5-4-10(18(20)21)9-13(11)24-15(17)16-14(19)12-3-2-8-23-12/h2-5,8-9H,6-7H2,1H3/b16-15-
InChIKeyDPELWRBRLLGNMB-NXVVXOECSA-N
XLogP3.06
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide (CID 4085217) is N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide is COCCn1/c(=N/C(=O)c2cccs2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The InChIKey is DPELWRBRLLGNMB-NXVVXOECSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c1-22-7-6-17-11-5-4-10(18(20)21)9-13(11)24-15(17)16-14(19)12-3-2-8-23-12/h2-5,8-9H,6-7H2,1H3/b16-15-.
What are the key properties of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide is sourced from PubChem (CID 4085217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).