methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate

C19H18N2O3S — CID 40697613

IUPACmethyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2C)cc1
InChIInChI=1S/C19H18N2O3S/c1-11-9-15-16(10-12(11)2)25-19(21(15)3)20-17(22)13-5-7-14(8-6-13)18(23)24-4/h5-10H,1-4H3/b20-19-
InChIKeyBIUCBNHGMNFWSX-VXPUYCOJSA-N
MW354.43 g/mol
LogP3.38
Rot. Bonds2

About methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate

methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (PubChem CID 40697613) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
PubChem CID40697613
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Namemethyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2C)cc1
InChIInChI=1S/C19H18N2O3S/c1-11-9-15-16(10-12(11)2)25-19(21(15)3)20-17(22)13-5-7-14(8-6-13)18(23)24-4/h5-10H,1-4H3/b20-19-
InChIKeyBIUCBNHGMNFWSX-VXPUYCOJSA-N
XLogP3.38
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate with MolForge

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Related Compounds

4-ethoxy-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40697618
methyl 4-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5183743
3,4-difluoro-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980164
4-benzyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979722
methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 2104961
3,4-diethoxy-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980184
N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)quinoxaline-6-carboxamide
CID 43980367
methyl 2-[4-(dimethylamino)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4164140
4-chloro-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508845
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
3,4,5-triethoxy-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047816
methyl 2-(4-ethylsulfonylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 41005226

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (CID 40697613) is methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2C)cc1.
What is the InChIKey of methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The InChIKey is BIUCBNHGMNFWSX-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-11-9-15-16(10-12(11)2)25-19(21(15)3)20-17(22)13-5-7-14(8-6-13)18(23)24-4/h5-10H,1-4H3/b20-19-.
What are the key properties of methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate has a molecular weight of 354.43 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is sourced from PubChem (CID 40697613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).