2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid

C23H18N4O3S2 — CID 44571296

IUPAC2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
SMILESCc1nc(-c2ccc3[nH]ccc3c2)sc1C(=O)N(CC(=O)O)Cc1nc2ccccc2s1
InChIInChI=1S/C23H18N4O3S2/c1-13-21(32-22(25-13)15-6-7-16-14(10-15)8-9-24-16)23(30)27(12-20(28)29)11-19-26-17-4-2-3-5-18(17)31-19/h2-10,24H,11-12H2,1H3,(H,28,29)
InChIKeyBAAZKGXCTRVBMU-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.94
Rot. Bonds6

About 2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid

2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid (PubChem CID 44571296) has the molecular formula C23H18N4O3S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
PubChem CID44571296
Molecular FormulaC23H18N4O3S2
Molecular Weight462.56 g/mol
Exact Mass462.08
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
SMILESCc1nc(-c2ccc3[nH]ccc3c2)sc1C(=O)N(CC(=O)O)Cc1nc2ccccc2s1
InChIInChI=1S/C23H18N4O3S2/c1-13-21(32-22(25-13)15-6-7-16-14(10-15)8-9-24-16)23(30)27(12-20(28)29)11-19-26-17-4-2-3-5-18(17)31-19/h2-10,24H,11-12H2,1H3,(H,28,29)
InChIKeyBAAZKGXCTRVBMU-UHFFFAOYSA-N
XLogP4.94
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid (CID 44571296) is 2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid is Cc1nc(-c2ccc3[nH]ccc3c2)sc1C(=O)N(CC(=O)O)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?
The InChIKey is BAAZKGXCTRVBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S2/c1-13-21(32-22(25-13)15-6-7-16-14(10-15)8-9-24-16)23(30)27(12-20(28)29)11-19-26-17-4-2-3-5-18(17)31-19/h2-10,24H,11-12H2,1H3,(H,28,29).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?
2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid has a molecular weight of 462.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl-[2-(1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 44571296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).