ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C17H17N3O3S2 — CID 43941120

IUPACethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2sc(C)nc2C)sc2ccccc21
InChIInChI=1S/C17H17N3O3S2/c1-4-23-14(21)9-20-12-7-5-6-8-13(12)25-17(20)19-16(22)15-10(2)18-11(3)24-15/h5-8H,4,9H2,1-3H3/b19-17-
InChIKeyGPEZHCJNEULGRU-ZPHPHTNESA-N
MW375.48 g/mol
LogP3.08
Rot. Bonds4

About ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941120) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43941120
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Nameethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2sc(C)nc2C)sc2ccccc21
InChIInChI=1S/C17H17N3O3S2/c1-4-23-14(21)9-20-12-7-5-6-8-13(12)25-17(20)19-16(22)15-10(2)18-11(3)24-15/h5-8H,4,9H2,1-3H3/b19-17-
InChIKeyGPEZHCJNEULGRU-ZPHPHTNESA-N
XLogP3.08
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 43940363
ethyl 2-[2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16880059
methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941039
ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate
CID 54551977
ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42524355
methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980386
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940937
ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940354
ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611682
ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40700414
ethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43941120) is ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2sc(C)nc2C)sc2ccccc21.
What is the InChIKey of ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is GPEZHCJNEULGRU-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-4-23-14(21)9-20-12-7-5-6-8-13(12)25-17(20)19-16(22)15-10(2)18-11(3)24-15/h5-8H,4,9H2,1-3H3/b19-17-.
What are the key properties of ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 375.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).