tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate

C18H17ClN4O4S — CID 155636535

IUPACtert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)c2nc(/C(N)=N/O)cs2)c2cc(Cl)ccc21
InChIInChI=1S/C18H17ClN4O4S/c1-18(2,3)27-17(25)23-7-11(10-6-9(19)4-5-13(10)23)14(24)16-21-12(8-28-16)15(20)22-26/h4-8,26H,1-3H3,(H2,20,22)
InChIKeyVHFPCTJJQPBPOX-UHFFFAOYSA-N
MW420.88 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate

tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate (PubChem CID 155636535) has the molecular formula C18H17ClN4O4S and a molecular weight of 420.88 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
PubChem CID155636535
Molecular FormulaC18H17ClN4O4S
Molecular Weight420.88 g/mol
Exact Mass420.07
IUPAC Nametert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)c2nc(/C(N)=N/O)cs2)c2cc(Cl)ccc21
InChIInChI=1S/C18H17ClN4O4S/c1-18(2,3)27-17(25)23-7-11(10-6-9(19)4-5-13(10)23)14(24)16-21-12(8-28-16)15(20)22-26/h4-8,26H,1-3H3,(H2,20,22)
InChIKeyVHFPCTJJQPBPOX-UHFFFAOYSA-N
XLogP3.86
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
CID 155269980
2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide
CID 175836981
2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
CID 150335551
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 160853162
tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 151393324
tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate
CID 151495035
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate
CID 166829917
tert-butyl 3-carbamoyl-5-methoxypyrrolo[3,2-b]pyridine-1-carboxylate
CID 144820320
ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate
CID 168886969
CID 167467608
CID 167467608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate (CID 155636535) is tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(=O)c2nc(/C(N)=N/O)cs2)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate?
The InChIKey is VHFPCTJJQPBPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S/c1-18(2,3)27-17(25)23-7-11(10-6-9(19)4-5-13(10)23)14(24)16-21-12(8-28-16)15(20)22-26/h4-8,26H,1-3H3,(H2,20,22).
What are the key properties of tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate?
tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate has a molecular weight of 420.88 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate is sourced from PubChem (CID 155636535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).