2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide

C18H18ClN3O4S — CID 11611194

IUPAC2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
SMILESCCOc1ccc2nc(NC(=O)C(Cc3ccco3)NC(=O)CCl)sc2c1
InChIInChI=1S/C18H18ClN3O4S/c1-2-25-12-5-6-13-15(9-12)27-18(21-13)22-17(24)14(20-16(23)10-19)8-11-4-3-7-26-11/h3-7,9,14H,2,8,10H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyVRHADSMVIGOMEM-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.19
Rot. Bonds8

About 2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide

2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide (PubChem CID 11611194) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
PubChem CID11611194
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
SMILESCCOc1ccc2nc(NC(=O)C(Cc3ccco3)NC(=O)CCl)sc2c1
InChIInChI=1S/C18H18ClN3O4S/c1-2-25-12-5-6-13-15(9-12)27-18(21-13)22-17(24)14(20-16(23)10-19)8-11-4-3-7-26-11/h3-7,9,14H,2,8,10H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyVRHADSMVIGOMEM-UHFFFAOYSA-N
XLogP3.19
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 8883314
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
CID 11552803
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 60852509
N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
CID 56523125
N-[6-[2-[[(2R)-1-(furan-2-yl)propan-2-yl]amino]-2-oxoethyl]-1,3-benzothiazol-2-yl]propanamide
CID 92866148
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119672163
N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]furan-2-carboxamide
CID 9193366
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide?
The IUPAC name of 2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide (CID 11611194) is 2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide.
What is the SMILES notation for 2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide?
The canonical SMILES for 2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide is CCOc1ccc2nc(NC(=O)C(Cc3ccco3)NC(=O)CCl)sc2c1.
What is the InChIKey of 2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide?
The InChIKey is VRHADSMVIGOMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-2-25-12-5-6-13-15(9-12)27-18(21-13)22-17(24)14(20-16(23)10-19)8-11-4-3-7-26-11/h3-7,9,14H,2,8,10H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of 2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide?
2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide has a molecular weight of 407.88 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide is sourced from PubChem (CID 11611194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).