ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate

C14H15ClN4O4S3 — CID 2467515

IUPACethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate
SMILESC=CCn1c(Cl)c(C=NNC(=O)OCC)sc1=NS(=O)(=O)c1cccs1
InChIInChI=1S/C14H15ClN4O4S3/c1-3-7-19-12(15)10(9-16-17-14(20)23-4-2)25-13(19)18-26(21,22)11-6-5-8-24-11/h3,5-6,8-9H,1,4,7H2,2H3,(H,17,20)
InChIKeyKBLKRQRAURKSHO-UHFFFAOYSA-N
MW434.95 g/mol
LogP2.82
Rot. Bonds7

About ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate

ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate (PubChem CID 2467515) has the molecular formula C14H15ClN4O4S3 and a molecular weight of 434.95 g/mol. Its IUPAC name is ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate
PubChem CID2467515
Molecular FormulaC14H15ClN4O4S3
Molecular Weight434.95 g/mol
Exact Mass433.99
IUPAC Nameethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate
SMILESC=CCn1c(Cl)c(C=NNC(=O)OCC)sc1=NS(=O)(=O)c1cccs1
InChIInChI=1S/C14H15ClN4O4S3/c1-3-7-19-12(15)10(9-16-17-14(20)23-4-2)25-13(19)18-26(21,22)11-6-5-8-24-11/h3,5-6,8-9H,1,4,7H2,2H3,(H,17,20)
InChIKeyKBLKRQRAURKSHO-UHFFFAOYSA-N
XLogP2.82
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892427
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892487
(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938186
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892434
N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 2049819
(NE)-N-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
CID 6041804
ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892418
(NZ)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938177
ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892417
ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 16938065
N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892430
ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 2328781

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate?
The IUPAC name of ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate (CID 2467515) is ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate is C=CCn1c(Cl)c(C=NNC(=O)OCC)sc1=NS(=O)(=O)c1cccs1.
What is the InChIKey of ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate?
The InChIKey is KBLKRQRAURKSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O4S3/c1-3-7-19-12(15)10(9-16-17-14(20)23-4-2)25-13(19)18-26(21,22)11-6-5-8-24-11/h3,5-6,8-9H,1,4,7H2,2H3,(H,17,20).
What are the key properties of ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate?
ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate has a molecular weight of 434.95 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-chloro-3-prop-2-enyl-2-thiophen-2-ylsulfonylimino-1,3-thiazol-5-yl)methylideneamino]carbamate is sourced from PubChem (CID 2467515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).