[2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium

C14H13Cl2N4O4S+ — CID 143601212

IUPAC[2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium
SMILESCOC(=O)c1cc(NC(=O)CCl)c(C=[NH2+])c2sc(NC(=O)CCl)nc12
InChIInChI=1S/C14H12Cl2N4O4S/c1-24-13(23)6-2-8(18-9(21)3-15)7(5-17)12-11(6)20-14(25-12)19-10(22)4-16/h2,5,17H,3-4H2,1H3,(H,18,21)(H,19,20,22)/p+1
InChIKeyDIGJINFTNRCGNI-UHFFFAOYSA-O
MW404.26 g/mol
LogP0.62
Rot. Bonds6

About [2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium

[2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium (PubChem CID 143601212) has the molecular formula C14H13Cl2N4O4S+ and a molecular weight of 404.26 g/mol. Its IUPAC name is [2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium.

Molecular Properties

Compound Name[2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium
PubChem CID143601212
Molecular FormulaC14H13Cl2N4O4S+
Molecular Weight404.26 g/mol
Exact Mass403.00
IUPAC Name[2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium
SMILESCOC(=O)c1cc(NC(=O)CCl)c(C=[NH2+])c2sc(NC(=O)CCl)nc12
InChIInChI=1S/C14H12Cl2N4O4S/c1-24-13(23)6-2-8(18-9(21)3-15)7(5-17)12-11(6)20-14(25-12)19-10(22)4-16/h2,5,17H,3-4H2,1H3,(H,18,21)(H,19,20,22)/p+1
InChIKeyDIGJINFTNRCGNI-UHFFFAOYSA-O
XLogP0.62
TPSA122.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate
CID 166431687
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate
CID 82549216
2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
CID 15180057
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 4-chloro-7-methoxy-2-(methylamino)-1,3-benzothiazole-6-carboxylate
CID 82549217
2-chloro-N-(5-methoxy-1,3-thiazol-2-yl)acetamide
CID 166431986
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
CID 66521938
methyl 4-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 83300739
2-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4769785
2-chloro-N-(2,5-dimethylthiophen-3-yl)acetamide
CID 166409211
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810

Frequently Asked Questions

What is the IUPAC name of [2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium?
The IUPAC name of [2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium (CID 143601212) is [2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium.
What is the SMILES notation for [2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium?
The canonical SMILES for [2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium is COC(=O)c1cc(NC(=O)CCl)c(C=[NH2+])c2sc(NC(=O)CCl)nc12.
What is the InChIKey of [2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium?
The InChIKey is DIGJINFTNRCGNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12Cl2N4O4S/c1-24-13(23)6-2-8(18-9(21)3-15)7(5-17)12-11(6)20-14(25-12)19-10(22)4-16/h2,5,17H,3-4H2,1H3,(H,18,21)(H,19,20,22)/p+1.
What are the key properties of [2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium?
[2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium has a molecular weight of 404.26 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium is sourced from PubChem (CID 143601212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).